Soft matter molecular simulations relate macroscopic phenomena to their roots in molecular interactions. The practical applicability of these simulations requires the construction of appropriate molecular models for a wide range of chemicals. The key to a quantitative property prediction is the accuracy of the simulation's foundation, the force field. Manual adjustment and optimization of these parameters is, at best, extremely time consuming. Hence, a semi-automated parameterization scheme is essential in our pursuit to create tailor-made models for specific investigations in a timely fashion.In recent years, we have developed two standardized and automated workflows, Wolf2Pack and GROW, to robustly and reliably optimize both the intramolecular and the intermolecular interactions, respectively. We will here present and summarize the software design, the applied algorithms, and optimization results for low-molecular weight substances (e.g. solvent molecules) which show the large capabilities of the presented workflows.

Wolf<sub>2</sub>Pack and GROW: Software-enhanced automated force field parameterization

243rd National Meeting (2012)

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Wolf2Pack and GROW: Software-enhanced automated force field parameterization

Wolf₂Pack and GROW: Software-enhanced automated force field parameterization